MMsINC Database Search


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MMsINC code: MMs02289968

Type: Neutral
Formula: C₁₁H₉F₃N₂O

SMILES:

FC(F)(F)c1cc2NC(=O)C(=Nc2cc1)CC

InChI:

InChI=1/C11H9F3N2O/c1-2-7-10(17)16-9-5-6(11(12,13)14)3-4-8(9)15-7/h3-5H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4188 kcal/mol

Physical Properties
Molecular Weight: 242.2 g/mol	logS: -3.45713	SlogP: 3.4515	Reactive groups: 0

Topological Properties
Globularity: 0.023908	Sterimol/B1: 2.37499	Sterimol/B2: 2.81548	Sterimol/B3: 2.86783
Sterimol/B4: 5.73853	Sterimol/L: 12.8388

Surface and Volume Properties
Accessible surface: 413.27	Positive charged surface: 204.254	Negative charged surface: 209.016	Volume: 197.5
Hydrophobic surface: 212.6	Hydrophilic surface: 200.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.